Computational thermodynamic and first-principles calculation of stacking fault energy on ternary Co-based alloys

摘要

Theoretical calculation of stacking fault energy (SFE) needs to be investigated closely in each alloy system due to the complex effect between different elements. In this study, we have revealed that the computational thermodynamic approach and first-principles density-functional-theory (DFT) calculations are capable of calculating the SFE for developing and designing ternary Co-based alloys with low SFE and excellent mechanical properties. Interaction between Ni and Cr atoms in ternary systems can make a distinct effect to the SFE while interaction between Cr and Mo atoms gives more charge transfer then lower the SFE. Effect of alloying atom position and Cr concentrations of Co-Cr-W alloys was studied and explained regarding the electronic structure. In high Cr concentrations, Cr atoms that dispersing uniform are more useful to improving the strengthening effect than those dispersing segregatively. (C) 2017 Elsevier B.V. All rights reserved.